FAIRMol

NMT-TY0972

ID 619

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Nc1[nH]c(SCCCc2ccccc2)nc(=O)c1NS(=O)(=O)c1ccccc1[N+](=O)O

Formula: C19H20N5O5S2+ | MW: 462.53300000000024

LogP: 2.6774000000000004 | TPSA: 158.25000000000003

HBA/HBD: 7/4 | RotB: 9

InChIKey: IESFCKZBWAVAEZ-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Primary amine Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.869866-
DOCK_BASE_INTER_RANK-0.836846-
DOCK_BASE_INTER_RANK-0.780662-
DOCK_BASE_INTER_RANK-1.046420-
DOCK_BASE_INTER_RANK-0.767777-
DOCK_BASE_INTER_RANK-0.744534-
DOCK_BASE_INTER_RANK-0.977763-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT26.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.914822-
DOCK_FINAL_RANK1.471860-
DOCK_FINAL_RANK1.572834-
DOCK_FINAL_RANK0.757401-
DOCK_FINAL_RANK1.942405-
DOCK_FINAL_RANK4.868617-
DOCK_FINAL_RANK6.742944-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP721-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER751-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.647800-
DOCK_MAX_CLASH_OVERLAP0.672551-
DOCK_MAX_CLASH_OVERLAP0.654993-
DOCK_MAX_CLASH_OVERLAP0.672777-
DOCK_MAX_CLASH_OVERLAP0.649988-
DOCK_MAX_CLASH_OVERLAP0.657811-
DOCK_MAX_CLASH_OVERLAP0.713792-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.776456-
DOCK_PRE_RANK1.349240-
DOCK_PRE_RANK1.406256-
DOCK_PRE_RANK0.635567-
DOCK_PRE_RANK1.809078-
DOCK_PRE_RANK4.700412-
DOCK_PRE_RANK6.542907-
DOCK_PRIMARY_POSE_ID411-
DOCK_PRIMARY_POSE_ID1074-
DOCK_PRIMARY_POSE_ID3726-
DOCK_PRIMARY_POSE_ID5056-
DOCK_PRIMARY_POSE_ID7107-
DOCK_PRIMARY_POSE_ID11224-
DOCK_PRIMARY_POSE_ID14567-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PRO27;A:SER60;A:THR57;A:TRP25;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASP72;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER75;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SCCCc2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-29.804800-
DOCK_SCORE-27.190300-
DOCK_SCORE-23.920100-
DOCK_SCORE-31.131000-
DOCK_SCORE-25.848800-
DOCK_SCORE-19.141100-
DOCK_SCORE-25.991200-
DOCK_SCORE_INTER-26.965900-
DOCK_SCORE_INTER-25.942200-
DOCK_SCORE_INTER-24.200500-
DOCK_SCORE_INTER-32.439100-
DOCK_SCORE_INTER-23.801100-
DOCK_SCORE_INTER-23.080500-
DOCK_SCORE_INTER-30.310600-
DOCK_SCORE_INTER_KCAL-6.440697-
DOCK_SCORE_INTER_KCAL-6.196191-
DOCK_SCORE_INTER_KCAL-5.780193-
DOCK_SCORE_INTER_KCAL-7.747949-
DOCK_SCORE_INTER_KCAL-5.684798-
DOCK_SCORE_INTER_KCAL-5.512685-
DOCK_SCORE_INTER_KCAL-7.239566-
DOCK_SCORE_INTER_NORM-0.869866-
DOCK_SCORE_INTER_NORM-0.836846-
DOCK_SCORE_INTER_NORM-0.780662-
DOCK_SCORE_INTER_NORM-1.046420-
DOCK_SCORE_INTER_NORM-0.767777-
DOCK_SCORE_INTER_NORM-0.744534-
DOCK_SCORE_INTER_NORM-0.977763-
DOCK_SCORE_INTRA-2.838980-
DOCK_SCORE_INTRA-1.248050-
DOCK_SCORE_INTRA0.280400-
DOCK_SCORE_INTRA1.308110-
DOCK_SCORE_INTRA-2.047710-
DOCK_SCORE_INTRA3.862100-
DOCK_SCORE_INTRA4.319460-
DOCK_SCORE_INTRA_KCAL-0.678079-
DOCK_SCORE_INTRA_KCAL-0.298092-
DOCK_SCORE_INTRA_KCAL0.066972-
DOCK_SCORE_INTRA_KCAL0.312437-
DOCK_SCORE_INTRA_KCAL-0.489087-
DOCK_SCORE_INTRA_KCAL0.922447-
DOCK_SCORE_INTRA_KCAL1.031686-
DOCK_SCORE_INTRA_NORM-0.091580-
DOCK_SCORE_INTRA_NORM-0.040259-
DOCK_SCORE_INTRA_NORM0.009045-
DOCK_SCORE_INTRA_NORM0.042197-
DOCK_SCORE_INTRA_NORM-0.066055-
DOCK_SCORE_INTRA_NORM0.124584-
DOCK_SCORE_INTRA_NORM0.139337-
DOCK_SCORE_KCAL-7.118757-
DOCK_SCORE_KCAL-6.494294-
DOCK_SCORE_KCAL-5.713220-
DOCK_SCORE_KCAL-7.435515-
DOCK_SCORE_KCAL-6.173882-
DOCK_SCORE_KCAL-4.571775-
DOCK_SCORE_KCAL-6.207894-
DOCK_SCORE_NORM-0.961447-
DOCK_SCORE_NORM-0.877106-
DOCK_SCORE_NORM-0.771617-
DOCK_SCORE_NORM-1.004230-
DOCK_SCORE_NORM-0.833832-
DOCK_SCORE_NORM-0.617454-
DOCK_SCORE_NORM-0.838425-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.077372-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.002496-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_FORMULAC19H20N5O5S2+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP3.089700-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_LOGP2.920070-
DOCK_SOURCE_LOGP2.677400-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_MW462.533000-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_NAMENMT-TY0972-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA158.510000-
DOCK_SOURCE_TPSA158.250000-
DOCK_SOURCE_TPSA159.240000-
DOCK_SOURCE_TPSA158.250000-
DOCK_STRAIN_DELTA69.980583-
DOCK_STRAIN_DELTA64.248447-
DOCK_STRAIN_DELTA80.083224-
DOCK_STRAIN_DELTA63.959887-
DOCK_STRAIN_DELTA68.155644-
DOCK_STRAIN_DELTA80.661333-
DOCK_STRAIN_DELTA91.918432-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT22-
EXACT_MASS462.09003716009005Da
FORMULAC19H20N5O5S2+-
HBA7-
HBD4-
LOGP2.6774000000000004-
MOL_WEIGHT462.53300000000024g/mol
QED_SCORE0.16346704567177386-
ROTATABLE_BONDS9-
TPSA158.25000000000003A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 selection_import_t08 1
native pose available
 0.7574013832647478 -31.131 12 0.63 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.4718596850233174 -27.1903 14 0.67 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.572834206837428 -23.9201 14 0.67 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.942404610958558 -25.8488 12 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.9148220181662103 -29.8048 9 0.43 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.8686172883712855 -19.1411 8 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 6.742943722293941 -25.9912 20 0.95 - Best pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
315 0.7574013832647478 -1.04642 -31.131 12 14 12 0.63 0.50 0.40 0.60 - no geometry warning; 12 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 64.0 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
396 1.4718596850233174 -0.836846 -27.1903 5 15 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 64.2 Open pose
T06 — T06 1 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
340 1.572834206837428 -0.780662 -23.9201 4 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 80.1 Open pose
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
333 1.942404610958558 -0.767777 -25.8488 4 14 12 0.67 0.60 0.60 0.50 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 68.2 Open pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
411 3.9148220181662103 -0.869866 -29.8048 5 13 9 0.43 0.00 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 70.0 Open pose
T17 — T17 1 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
381 4.8686172883712855 -0.744534 -19.1411 11 17 8 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 80.7 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
329 6.742943722293941 -0.977763 -25.9912 10 26 20 0.95 0.40 0.36 0.36 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 91.9 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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